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MMsINC code: MMs00548649

Type: Tautomer
Formula: C₁₃H₁₈ClN₃+2

SMILES:

ClCC([NH2+]Cc1ccccc1)Cc1[nH]c[nH+]c1

InChI:

InChI=1/C13H16ClN3/c14-7-12(6-13-9-15-10-17-13)16-8-11-4-2-1-3-5-11/h1-5,9-10,12,16H,6-8H2,(H,15,17)/p+2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8685 kcal/mol

Physical Properties
Molecular Weight: 251.761 g/mol	logS: -2.42839	SlogP: 1.00867	Reactive groups: 1

Topological Properties
Globularity: 0.0984632	Sterimol/B1: 2.94909	Sterimol/B2: 3.49766	Sterimol/B3: 3.73439
Sterimol/B4: 7.16525	Sterimol/L: 12.5319

Surface and Volume Properties
Accessible surface: 485.738	Positive charged surface: 338.435	Negative charged surface: 147.304	Volume: 253.5
Hydrophobic surface: 312.39	Hydrophilic surface: 173.348

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00548648
CHEMBLOCK-ZINC04354388